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CAS 28458-64-2 o-Phenylenediamine, N-ethyl-N-methyl- (8CI) molecular structure lightbox
CAS RN: 28458-64-2

o-Phenylenediamine, N-ethyl-N-methyl- (8CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251026 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS28458-64-2
  • Purity/Analytical Methods: >99.0%
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28458-64-2 / 2-N-ethyl-2-N-methylbenzene-1,2-diamine

Standard CAS: 28458-64-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
28458-64-2
Multi CAS
No
Molecular Formula
C9H14N2
Molecular Weight
150.220000
Exact Mass
150.115698
SMILES
CCN(C)C1=CC=CC=C1N
InChI
InChI=1S/C9H14N2/c1-3-11(2)9-7-5-4-6-8(9)10/h4-7H,3,10H2,1-2H3
InChIKey
KWMGUQRDALNQKN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.8
TPSA
29.26

LogP / Solubility

WLOGP
1.72
MLOGP
1.51
XLogP3
1.7
Consensus LogP
1.64
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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